Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/298977/Gau-4658.inp" -scrdir="/scratch/webmo-13362/298977/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 4659. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 29-Sep-2018 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; --------------------------- C4H8Br(+1) bromonium cation --------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 Br 1 B2 2 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 6 B8 1 A7 2 D6 0 C 1 B9 2 A8 3 D7 0 H 10 B10 1 A9 2 D8 0 H 10 B11 1 A10 2 D9 0 H 10 B12 1 A11 2 D10 0 Variables: B1 1.46698 B2 2.30352 B3 1.08758 B4 1.08758 B5 1.48817 B6 1.09168 B7 1.09327 B8 1.10357 B9 1.48817 B10 1.09168 B11 1.10357 B12 1.09327 A1 59.59956 A2 118.26715 A3 118.26715 A4 119.75972 A5 113.39497 A6 112.00307 A7 106.05017 A8 119.75972 A9 113.39497 A10 106.05017 A11 112.00307 D1 106.20419 D2 -106.20419 D3 -95.73826 D4 20.87605 D5 146.63989 D6 -97.37827 D7 95.73826 D8 -20.87605 D9 97.37827 D10 -146.63989 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.466976 3 35 0 1.986805 0.000000 1.165672 4 1 0 -0.267309 0.919833 1.982037 5 1 0 -0.267309 -0.919833 1.982037 6 6 0 -0.129170 1.285432 -0.738676 7 1 0 0.141991 2.157890 -0.141144 8 1 0 0.431903 1.276834 -1.676956 9 1 0 -1.195393 1.376554 -1.008356 10 6 0 -0.129170 -1.285432 -0.738676 11 1 0 0.141991 -2.157890 -0.141144 12 1 0 -1.195393 -1.376554 -1.008356 13 1 0 0.431903 -1.276834 -1.676956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466976 0.000000 3 Br 2.303516 2.009522 0.000000 4 H 2.201367 1.087582 2.567796 0.000000 5 H 2.201367 1.087582 2.567796 1.839666 0.000000 6 C 1.488174 2.556154 3.123496 2.748640 3.504933 7 H 2.167158 2.694940 3.125315 2.491627 3.761356 8 H 2.151517 3.420695 3.482608 3.742268 4.324635 9 H 2.083422 3.074270 4.092394 3.164235 3.882935 10 C 1.488174 2.556154 3.123496 3.504933 2.748640 11 H 2.167158 2.694940 3.125315 3.761356 2.491627 12 H 2.083422 3.074270 4.092394 3.882935 3.164235 13 H 2.151517 3.420695 3.482608 4.324635 3.742268 6 7 8 9 10 6 C 0.000000 7 H 1.091676 0.000000 8 H 1.093273 1.794165 0.000000 9 H 1.103568 1.775145 1.762118 0.000000 10 C 2.570864 3.505287 2.785746 2.880231 0.000000 11 H 3.505287 4.315780 3.773605 3.877235 1.091676 12 H 2.880231 3.877235 3.183643 2.753108 1.103568 13 H 2.785746 3.773605 2.553668 3.183643 1.093273 11 12 13 11 H 0.000000 12 H 1.775145 0.000000 13 H 1.794165 1.762118 0.000000 Stoichiometry C4H8Br(1+) Framework group CS[SG(C2Br),X(C2H8)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.952454 -0.639575 0.000000 2 6 0 1.038218 0.824892 0.000000 3 35 0 -0.962804 0.640258 0.000000 4 1 0 1.335182 1.323444 0.919833 5 1 0 1.335182 1.323444 -0.919833 6 6 0 1.038218 -1.384539 1.285432 7 1 0 0.802454 -0.772176 2.157890 8 1 0 0.423250 -2.288412 1.276834 9 1 0 2.086851 -1.716093 1.376554 10 6 0 1.038218 -1.384539 -1.285432 11 1 0 0.802454 -0.772176 -2.157890 12 1 0 2.086851 -1.716093 -1.376554 13 1 0 0.423250 -2.288412 -1.276834 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3363395 2.0542683 1.8927006 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 8 1.00 0.000000000000 0.5743000000D+06 0.2106827531D-03 0.8907000000D+05 0.1612717209D-02 0.2021000000D+05 0.8360109593D-02 0.5736000000D+04 0.3402755882D-01 0.1899000000D+04 0.1085150006D+00 0.6987000000D+03 0.2673969444D+00 0.2778000000D+03 0.4295672215D+00 0.1152000000D+03 0.2869931170D+00 S 2 1.00 0.000000000000 0.3597000000D+02 0.2777729144D+00 0.1550000000D+02 0.7470576360D+00 S 1 1.00 0.000000000000 0.4771000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2077000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.4211000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1610000000D+00 0.1000000000D+01 P 6 1.00 0.000000000000 0.4406000000D+04 0.1395526229D-02 0.1042000000D+04 0.1237482833D-01 0.3321000000D+03 0.6101752413D-01 0.1219000000D+03 0.2267755466D+00 0.4924000000D+02 0.4059758745D+00 0.2116000000D+02 0.4506923223D+00 P 3 1.00 0.000000000000 0.8836000000D+01 0.2920185849D+00 0.3829000000D+01 0.5302208617D+00 0.1643000000D+01 0.2752874045D+00 P 1 1.00 0.000000000000 0.4650000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1427000000D+00 0.1000000000D+01 D 5 1.00 0.000000000000 0.1084000000D+03 0.2158793714D-01 0.3071000000D+02 0.1341760360D+00 0.1066000000D+02 0.3678706466D+00 0.3851000000D+01 0.4918952062D+00 0.1317000000D+01 0.2683219787D+00 D 1 1.00 0.000000000000 0.3380000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 67 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 67 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 338.6200658621 Hartrees. NAtoms= 13 NActive= 13 NUniq= 8 SFac= 2.64D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.05D-03 NBF= 67 39 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 67 39 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=24241768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 100 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2728.65470800 A.U. after 14 cycles NFock= 14 Conv=0.52D-08 -V/T= 2.0064 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -483.14043 -62.10231 -56.62294 -56.61932 -56.61809 Alpha occ. eigenvalues -- -10.50434 -10.46608 -10.38853 -10.38852 -8.81328 Alpha occ. eigenvalues -- -6.76804 -6.75557 -6.75141 -2.88361 -2.88101 Alpha occ. eigenvalues -- -2.87768 -2.86775 -2.86752 -1.09089 -0.98108 Alpha occ. eigenvalues -- -0.91153 -0.89537 -0.76625 -0.69289 -0.67788 Alpha occ. eigenvalues -- -0.65496 -0.60084 -0.59936 -0.59203 -0.57405 Alpha occ. eigenvalues -- -0.56921 -0.50845 -0.49455 Alpha virt. eigenvalues -- -0.29288 -0.22389 -0.09559 -0.06015 -0.05791 Alpha virt. eigenvalues -- -0.04587 -0.02354 -0.01177 -0.00509 -0.00238 Alpha virt. eigenvalues -- 0.01909 0.07455 0.09930 0.11402 0.20326 Alpha virt. eigenvalues -- 0.22626 0.23224 0.23555 0.27437 0.27931 Alpha virt. eigenvalues -- 0.30787 0.30972 0.31536 0.33775 0.35763 Alpha virt. eigenvalues -- 0.46705 0.49310 0.50030 0.53140 0.57087 Alpha virt. eigenvalues -- 0.57920 0.59262 0.63816 0.63818 0.69302 Alpha virt. eigenvalues -- 0.71146 0.71846 0.73559 0.74966 0.76862 Alpha virt. eigenvalues -- 0.79265 0.84077 0.96213 1.10902 1.14767 Alpha virt. eigenvalues -- 1.18000 1.24560 1.31222 1.45094 1.49042 Alpha virt. eigenvalues -- 1.60990 1.63978 1.67274 1.69949 1.78014 Alpha virt. eigenvalues -- 1.80290 1.89383 1.95290 2.01521 2.04717 Alpha virt. eigenvalues -- 2.07474 2.10882 2.18296 2.20173 2.32210 Alpha virt. eigenvalues -- 2.53102 2.55638 3.90887 4.02961 4.07143 Alpha virt. eigenvalues -- 4.29751 8.42264 73.36458 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -483.14043 -62.10231 -56.62294 -56.61932 -56.61809 1 1 C 1S 0.00001 0.00012 -0.00021 0.00025 0.00000 2 2S 0.00027 0.00225 -0.00032 0.00075 0.00000 3 2PX 0.00002 0.00016 0.00069 -0.00035 0.00000 4 2PY 0.00000 -0.00003 -0.00056 0.00052 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00013 6 3S -0.00040 -0.00352 0.00244 -0.00751 0.00000 7 3PX 0.00023 0.00196 -0.00048 0.00054 0.00000 8 3PY 0.00002 0.00022 -0.00215 -0.00533 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00286 10 4XX -0.00014 -0.00121 -0.00074 0.00085 0.00000 11 4YY -0.00009 -0.00078 -0.00044 0.00006 0.00000 12 4ZZ -0.00003 -0.00026 -0.00057 0.00054 0.00000 13 4XY 0.00013 0.00107 0.00024 -0.00002 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00006 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00019 16 2 C 1S 0.00000 -0.00004 -0.00031 -0.00012 0.00000 17 2S 0.00002 0.00018 -0.00208 -0.00083 0.00000 18 2PX 0.00027 0.00230 0.00007 -0.00014 0.00000 19 2PY -0.00005 -0.00041 0.00030 -0.00037 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00010 21 3S 0.00049 0.00432 0.00317 0.00726 0.00000 22 3PX -0.00053 -0.00462 -0.00005 -0.00027 0.00000 23 3PY 0.00001 0.00011 -0.00188 -0.00333 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00098 25 4XX -0.00020 -0.00177 0.00109 0.00017 0.00000 26 4YY -0.00001 -0.00011 -0.00043 0.00009 0.00000 27 4ZZ -0.00003 -0.00022 -0.00116 -0.00022 0.00000 28 4XY 0.00002 0.00014 0.00036 0.00019 0.00000 29 4XZ 0.00000 0.00000 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4ZZ -0.00135 -0.00222 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S -0.00182 0.02926 0.00474 0.03226 0.06219 102 2S -0.00071 0.01154 0.00236 0.01598 0.03120 103 12 H 1S -0.00161 0.02599 0.08579 0.00865 0.00065 104 2S -0.00025 0.00682 0.04472 0.00445 0.00036 105 13 H 1S -0.00180 0.02909 0.03152 0.06686 0.00002 106 2S -0.00064 0.01117 0.01537 0.03256 0.00000 91 92 93 94 95 91 3S 0.31120 92 3PX 0.00000 0.10449 93 3PY 0.00000 0.00000 0.09658 94 3PZ 0.00000 0.00000 0.00000 0.06537 95 4XX 0.00180 0.00000 0.00000 0.00000 0.00155 96 4YY 0.00095 0.00000 0.00000 0.00000 -0.00005 97 4ZZ -0.00240 0.00000 0.00000 0.00000 -0.00024 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S 0.04268 0.00309 0.02443 0.03896 -0.00077 102 2S 0.01818 0.00251 0.01884 0.03091 -0.00150 103 12 H 1S 0.04004 0.06080 0.00491 -0.00004 0.00615 104 2S 0.01308 0.04841 0.00403 -0.00004 0.00444 105 13 H 1S 0.04331 0.02193 0.04537 0.00005 0.00012 106 2S 0.02033 0.01657 0.03428 0.00003 0.00001 96 97 98 99 100 96 4YY 0.00084 97 4ZZ -0.00003 0.00125 98 4XY 0.00000 0.00000 0.00086 99 4XZ 0.00000 0.00000 0.00000 0.00017 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00122 101 11 H 1S 0.00025 0.00190 0.00027 0.00034 0.00331 102 2S 0.00011 0.00191 0.00005 0.00005 0.00053 103 12 H 1S -0.00082 -0.00089 0.00100 -0.00005 0.00000 104 2S -0.00154 -0.00183 0.00020 0.00000 0.00000 105 13 H 1S 0.00294 -0.00093 0.00309 0.00000 0.00001 106 2S 0.00246 -0.00188 0.00051 0.00000 0.00000 101 102 103 104 105 101 11 H 1S 0.20847 102 2S 0.08437 0.08807 103 12 H 1S -0.00032 -0.00427 0.20400 104 2S -0.00464 -0.00925 0.08382 0.09128 105 13 H 1S -0.00039 -0.00492 -0.00028 -0.00468 0.20669 106 2S -0.00462 -0.01059 -0.00406 -0.00994 0.08147 106 106 2S 0.08342 Gross orbital populations: 1 1 1 C 1S 1.99272 2 2S 0.75553 3 2PX 0.33069 4 2PY 0.76131 5 2PZ 0.80747 6 3S 0.58183 7 3PX 0.26212 8 3PY 0.14480 9 3PZ 0.19792 10 4XX -0.02212 11 4YY 0.00273 12 4ZZ 0.00145 13 4XY 0.00901 14 4XZ 0.00612 15 4YZ 0.01305 16 2 C 1S 1.99220 17 2S 0.71097 18 2PX 0.49092 19 2PY 0.74133 20 2PZ 0.80686 21 3S 0.68771 22 3PX 0.25731 23 3PY 0.19410 24 3PZ 0.40238 25 4XX -0.00791 26 4YY 0.00233 27 4ZZ 0.01340 28 4XY 0.00564 29 4XZ 0.00473 30 4YZ 0.01026 31 3 Br 1S 2.00265 32 2S 2.18471 33 3S 0.74326 34 4S 1.66863 35 5S 1.23136 36 6S 0.76400 37 7PX 1.99643 38 7PY 1.99723 39 7PZ 1.99753 40 8PX 1.99064 41 8PY 1.99357 42 8PZ 1.99460 43 9PX 0.70006 44 9PY 0.99529 45 9PZ 1.10696 46 10PX 0.39277 47 10PY 0.74834 48 10PZ 0.87775 49 11XX 1.05627 50 11YY 1.05629 51 11ZZ 1.05609 52 11XY 1.99060 53 11XZ 1.99079 54 11YZ 1.99109 55 12XX 0.12624 56 12YY 0.06477 57 12ZZ 0.05464 58 12XY 0.02460 59 12XZ 0.01754 60 12YZ 0.01078 61 4 H 1S 0.51401 62 2S 0.20925 63 5 H 1S 0.51401 64 2S 0.20925 65 6 C 1S 1.99185 66 2S 0.67838 67 2PX 0.73210 68 2PY 0.73587 69 2PZ 0.69320 70 3S 0.66372 71 3PX 0.37988 72 3PY 0.34309 73 3PZ 0.25251 74 4XX 0.00648 75 4YY 0.00273 76 4ZZ 0.00103 77 4XY 0.00624 78 4XZ 0.00144 79 4YZ 0.00976 80 7 H 1S 0.51756 81 2S 0.25717 82 8 H 1S 0.51321 83 2S 0.24589 84 9 H 1S 0.50384 85 2S 0.24964 86 10 C 1S 1.99185 87 2S 0.67838 88 2PX 0.73210 89 2PY 0.73587 90 2PZ 0.69320 91 3S 0.66372 92 3PX 0.37988 93 3PY 0.34309 94 3PZ 0.25251 95 4XX 0.00648 96 4YY 0.00273 97 4ZZ 0.00103 98 4XY 0.00624 99 4XZ 0.00144 100 4YZ 0.00976 101 11 H 1S 0.51756 102 2S 0.25717 103 12 H 1S 0.50384 104 2S 0.24964 105 13 H 1S 0.51321 106 2S 0.24589 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.896906 0.321495 0.091257 -0.029967 -0.029967 0.375852 2 C 0.321495 5.206662 0.154949 0.365475 0.365475 -0.049467 3 Br 0.091257 0.154949 34.671587 -0.022923 -0.022923 -0.022191 4 H -0.029967 0.365475 -0.022923 0.426067 -0.019450 -0.001096 5 H -0.029967 0.365475 -0.022923 -0.019450 0.426067 0.002674 6 C 0.375852 -0.049467 -0.022191 -0.001096 0.002674 5.150658 7 H -0.026603 -0.004358 0.000354 0.002395 0.000080 0.373046 8 H -0.026380 0.004017 -0.003941 0.000050 -0.000090 0.372361 9 H -0.025419 -0.001114 0.002530 0.000101 -0.000058 0.353409 10 C 0.375852 -0.049467 -0.022191 0.002674 -0.001096 -0.055301 11 H -0.026603 -0.004358 0.000354 0.000080 0.002395 0.003728 12 H -0.025419 -0.001114 0.002530 -0.000058 0.000101 -0.002083 13 H -0.026380 0.004017 -0.003941 -0.000090 0.000050 -0.003300 7 8 9 10 11 12 1 C -0.026603 -0.026380 -0.025419 0.375852 -0.026603 -0.025419 2 C -0.004358 0.004017 -0.001114 -0.049467 -0.004358 -0.001114 3 Br 0.000354 -0.003941 0.002530 -0.022191 0.000354 0.002530 4 H 0.002395 0.000050 0.000101 0.002674 0.000080 -0.000058 5 H 0.000080 -0.000090 -0.000058 -0.001096 0.002395 0.000101 6 C 0.373046 0.372361 0.353409 -0.055301 0.003728 -0.002083 7 H 0.465267 -0.020518 -0.018478 0.003728 -0.000122 -0.000031 8 H -0.020518 0.453055 -0.018959 -0.003300 -0.000031 0.000139 9 H -0.018478 -0.018959 0.462910 -0.002083 -0.000031 0.000528 10 C 0.003728 -0.003300 -0.002083 5.150658 0.373046 0.353409 11 H -0.000122 -0.000031 -0.000031 0.373046 0.465267 -0.018478 12 H -0.000031 0.000139 0.000528 0.353409 -0.018478 0.462910 13 H -0.000031 0.002698 0.000139 0.372361 -0.020518 -0.018959 13 1 C -0.026380 2 C 0.004017 3 Br -0.003941 4 H -0.000090 5 H 0.000050 6 C -0.003300 7 H -0.000031 8 H 0.002698 9 H 0.000139 10 C 0.372361 11 H -0.020518 12 H -0.018959 13 H 0.453055 Mulliken charges: 1 1 C 0.155377 2 C -0.312212 3 Br 0.174548 4 H 0.276742 5 H 0.276742 6 C -0.498291 7 H 0.225270 8 H 0.240897 9 H 0.246525 10 C -0.498291 11 H 0.225270 12 H 0.246525 13 H 0.240897 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.155377 2 C 0.241273 3 Br 0.174548 6 C 0.214401 10 C 0.214401 Electronic spatial extent (au): = 695.8719 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8867 Y= -1.5656 Z= 0.0000 Tot= 4.1901 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.8559 YY= -32.2880 ZZ= -35.8684 XY= -3.0985 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4815 YY= 1.0495 ZZ= -2.5310 XY= -3.0985 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.1103 YYY= 8.6725 ZZZ= 0.0000 XYY= -0.2625 XXY= 3.5093 XXZ= 0.0000 XZZ= -1.2521 YZZ= 1.2208 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -269.7310 YYYY= -277.6345 ZZZZ= -191.4866 XXXY= 64.7636 XXXZ= 0.0000 YYYX= 77.7498 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -84.1813 XXZZ= -77.6318 YYZZ= -73.7127 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 23.3418 N-N= 3.386200658621D+02 E-N=-7.158515858418D+03 KE= 2.711368734136D+03 Symmetry A' KE= 2.290493214267D+03 Symmetry A" KE= 4.208755198693D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -483.140432 583.650175 2 O -62.102305 119.570368 3 O -56.622939 117.124767 4 O -56.619321 117.142048 5 O -56.618085 117.146580 6 O -10.504339 15.890353 7 O -10.466083 15.884110 8 O -10.388526 15.881096 9 O -10.388517 15.879602 10 O -8.813284 27.618506 11 O -6.768038 26.127900 12 O -6.755574 26.146217 13 O -6.751414 26.151227 14 O -2.883607 21.387838 15 O -2.881012 21.393979 16 O -2.877679 21.398945 17 O -2.867749 21.405981 18 O -2.867517 21.405856 19 O -1.090889 1.883324 20 O -0.981079 2.504413 21 O -0.911528 1.375834 22 O -0.895373 2.390526 23 O -0.766246 1.384290 24 O -0.692893 1.068213 25 O -0.677876 1.262581 26 O -0.654962 1.171055 27 O -0.600837 1.507367 28 O -0.599357 1.236318 29 O -0.592029 1.041179 30 O -0.574052 1.198816 31 O -0.569206 1.586902 32 O -0.508450 2.334431 33 O -0.494552 2.533570 34 V -0.292879 2.092792 35 V -0.223888 2.068696 36 V -0.095593 0.948799 37 V -0.060147 1.069706 38 V -0.057907 0.936031 39 V -0.045873 1.184983 40 V -0.023537 1.111026 41 V -0.011768 1.209752 42 V -0.005095 1.661681 43 V -0.002380 1.004120 44 V 0.019091 1.032329 45 V 0.074547 1.438735 46 V 0.099303 1.412913 47 V 0.114022 1.562685 48 V 0.203258 1.890890 49 V 0.226257 2.251193 50 V 0.232242 1.972699 51 V 0.235553 1.974055 52 V 0.274369 2.337052 53 V 0.279312 2.116802 54 V 0.307867 3.062901 55 V 0.309720 2.367081 56 V 0.315357 2.530668 57 V 0.337746 1.860393 58 V 0.357626 2.179763 59 V 0.467049 2.329877 60 V 0.493102 2.577290 61 V 0.500297 2.186733 62 V 0.531396 2.451907 63 V 0.570872 2.743991 64 V 0.579205 2.247241 65 V 0.592619 2.293432 66 V 0.638162 2.590019 67 V 0.638183 2.806506 68 V 0.693024 2.500306 69 V 0.711456 2.377613 70 V 0.718458 2.411523 71 V 0.735590 2.798013 72 V 0.749657 2.631021 73 V 0.768620 2.605890 74 V 0.792650 2.709676 75 V 0.840774 2.225060 76 V 0.962128 2.403354 77 V 1.109018 2.438636 78 V 1.147667 2.597879 79 V 1.179999 2.586306 80 V 1.245601 2.532895 81 V 1.312218 4.302218 82 V 1.450937 4.658259 83 V 1.490416 2.920141 84 V 1.609902 3.297275 85 V 1.639783 3.301600 86 V 1.672740 3.248013 87 V 1.699488 3.207444 88 V 1.780143 3.410692 89 V 1.802900 3.293340 90 V 1.893834 3.398009 91 V 1.952902 3.682725 92 V 2.015207 3.601999 93 V 2.047172 3.632289 94 V 2.074740 3.643933 95 V 2.108816 3.746278 96 V 2.182959 3.807078 97 V 2.201733 3.761998 98 V 2.322102 4.253256 99 V 2.531022 4.460539 100 V 2.556379 4.468514 101 V 3.908871 10.261768 102 V 4.029607 10.305795 103 V 4.071432 10.310889 104 V 4.297509 10.331816 105 V 8.422640 33.381161 106 V 73.364582 338.994402 Total kinetic energy from orbitals= 2.711368734136D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/298977/Gau-4659.EIn" output file "/scratch/webmo-13362/298977/Gau-4659.EOu" message file "/scratch/webmo-13362/298977/Gau-4659.EMs" fchk file "/scratch/webmo-13362/298977/Gau-4659.EFC" mat. el file "/scratch/webmo-13362/298977/Gau-4659.EUF" Writing Wrt12E file "/scratch/webmo-13362/298977/Gau-4659.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 5671 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C4H8Br(+1) bromonium cation NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.50430 2 C 1 s Val( 2s) 0.98347 -0.41421 3 C 1 s Ryd( 3s) 0.00208 0.86671 4 C 1 s Ryd( 4s) 0.00007 4.16474 5 C 1 px Val( 2p) 0.63236 -0.36172 6 C 1 px Ryd( 3p) 0.00401 0.48367 7 C 1 py Val( 2p) 1.05119 -0.29540 8 C 1 py Ryd( 3p) 0.00415 0.60976 9 C 1 pz Val( 2p) 1.10251 -0.29257 10 C 1 pz Ryd( 3p) 0.00427 0.68574 11 C 1 dxy Ryd( 3d) 0.00141 1.65281 12 C 1 dxz Ryd( 3d) 0.00061 1.64774 13 C 1 dyz Ryd( 3d) 0.00087 2.08306 14 C 1 dx2y2 Ryd( 3d) 0.00103 1.97115 15 C 1 dz2 Ryd( 3d) 0.00136 2.03108 16 C 2 s Cor( 1s) 1.99999 -10.46604 17 C 2 s Val( 2s) 1.13782 -0.47283 18 C 2 s Ryd( 3s) 0.00138 0.91805 19 C 2 s Ryd( 4s) 0.00002 3.97835 20 C 2 px Val( 2p) 0.86302 -0.37696 21 C 2 px Ryd( 3p) 0.00193 0.40481 22 C 2 py Val( 2p) 1.10482 -0.31368 23 C 2 py Ryd( 3p) 0.00279 0.33447 24 C 2 pz Val( 2p) 1.32820 -0.34167 25 C 2 pz Ryd( 3p) 0.00510 0.63085 26 C 2 dxy Ryd( 3d) 0.00125 1.61523 27 C 2 dxz Ryd( 3d) 0.00080 1.58814 28 C 2 dyz Ryd( 3d) 0.00109 1.89124 29 C 2 dx2y2 Ryd( 3d) 0.00194 1.88431 30 C 2 dz2 Ryd( 3d) 0.00205 1.84135 31 Br 3 s Cor( 2s) 2.00000 -50.82741 32 Br 3 s Cor( 1s) 2.00000 -475.23428 33 Br 3 s Cor( 3s) 1.99989 -27.95543 34 Br 3 s Val( 4s) 1.90667 -0.94929 35 Br 3 s Ryd( 5s) 0.00123 0.37692 36 Br 3 s Ryd( 6s) 0.00003 1.84539 37 Br 3 s Ryd( 7s) 0.00000 36.47487 38 Br 3 s Ryd( 8s) 0.00000 44.66437 39 Br 3 px Cor( 2p) 2.00000 -23.87570 40 Br 3 px Cor( 3p) 1.99998 -39.51455 41 Br 3 px Val( 4p) 1.05343 -0.44935 42 Br 3 px Ryd( 5p) 0.00173 0.41837 43 Br 3 py Cor( 2p) 2.00000 -23.86501 44 Br 3 py Cor( 3p) 1.99999 -39.50975 45 Br 3 py Val( 4p) 1.72184 -0.48618 46 Br 3 py Ryd( 5p) 0.00071 0.37369 47 Br 3 pz Cor( 2p) 2.00000 -23.86125 48 Br 3 pz Cor( 3p) 1.99999 -39.50805 49 Br 3 pz Val( 4p) 1.98315 -0.49743 50 Br 3 pz Ryd( 5p) 0.00096 0.37102 51 Br 3 dxy Cor( 3d) 1.99999 -2.88103 52 Br 3 dxy Ryd( 4d) 0.00284 0.62989 53 Br 3 dxz Cor( 3d) 2.00000 -2.87760 54 Br 3 dxz Ryd( 4d) 0.00194 0.42717 55 Br 3 dyz Cor( 3d) 2.00000 -2.86784 56 Br 3 dyz Ryd( 4d) 0.00028 0.38498 57 Br 3 dx2y2 Cor( 3d) 1.99999 -2.88111 58 Br 3 dx2y2 Ryd( 4d) 0.00459 0.61259 59 Br 3 dz2 Cor( 3d) 1.99999 -2.87000 60 Br 3 dz2 Ryd( 4d) 0.00224 0.46546 61 H 4 s Val( 1s) 0.69222 -0.07711 62 H 4 s Ryd( 2s) 0.00077 0.41213 63 H 5 s Val( 1s) 0.69222 -0.07711 64 H 5 s Ryd( 2s) 0.00077 0.41213 65 C 6 s Cor( 1s) 1.99999 -10.38849 66 C 6 s Val( 2s) 1.11516 -0.39675 67 C 6 s Ryd( 3s) 0.00059 1.07220 68 C 6 s Ryd( 4s) 0.00003 4.04971 69 C 6 px Val( 2p) 1.26123 -0.30360 70 C 6 px Ryd( 3p) 0.00105 0.44379 71 C 6 py Val( 2p) 1.23704 -0.29038 72 C 6 py Ryd( 3p) 0.00398 0.45407 73 C 6 pz Val( 2p) 1.11622 -0.27178 74 C 6 pz Ryd( 3p) 0.00255 0.40009 75 C 6 dxy Ryd( 3d) 0.00094 1.86019 76 C 6 dxz Ryd( 3d) 0.00017 1.61619 77 C 6 dyz Ryd( 3d) 0.00124 1.98374 78 C 6 dx2y2 Ryd( 3d) 0.00103 1.80937 79 C 6 dz2 Ryd( 3d) 0.00101 1.96607 80 H 7 s Val( 1s) 0.71416 -0.06883 81 H 7 s Ryd( 2s) 0.00066 0.48813 82 H 8 s Val( 1s) 0.70103 -0.06419 83 H 8 s Ryd( 2s) 0.00049 0.48661 84 H 9 s Val( 1s) 0.68630 -0.08806 85 H 9 s Ryd( 2s) 0.00063 0.49173 86 C 10 s Cor( 1s) 1.99999 -10.38849 87 C 10 s Val( 2s) 1.11516 -0.39675 88 C 10 s Ryd( 3s) 0.00059 1.07220 89 C 10 s Ryd( 4s) 0.00003 4.04971 90 C 10 px Val( 2p) 1.26123 -0.30360 91 C 10 px Ryd( 3p) 0.00105 0.44379 92 C 10 py Val( 2p) 1.23704 -0.29038 93 C 10 py Ryd( 3p) 0.00398 0.45407 94 C 10 pz Val( 2p) 1.11622 -0.27178 95 C 10 pz Ryd( 3p) 0.00255 0.40009 96 C 10 dxy Ryd( 3d) 0.00094 1.86019 97 C 10 dxz Ryd( 3d) 0.00017 1.61619 98 C 10 dyz Ryd( 3d) 0.00124 1.98374 99 C 10 dx2y2 Ryd( 3d) 0.00103 1.80937 100 C 10 dz2 Ryd( 3d) 0.00101 1.96607 101 H 11 s Val( 1s) 0.71416 -0.06883 102 H 11 s Ryd( 2s) 0.00066 0.48813 103 H 12 s Val( 1s) 0.68630 -0.08806 104 H 12 s Ryd( 2s) 0.00063 0.49173 105 H 13 s Val( 1s) 0.70103 -0.06419 106 H 13 s Ryd( 2s) 0.00049 0.48661 Population inversion found on atom Br 3 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 0.21062 1.99999 3.76953 0.01986 5.78938 C 2 -0.45221 1.99999 4.43386 0.01836 6.45221 Br 3 0.31855 27.99983 6.66509 0.01653 34.68145 H 4 0.30701 0.00000 0.69222 0.00077 0.69299 H 5 0.30701 0.00000 0.69222 0.00077 0.69299 C 6 -0.74222 1.99999 4.72965 0.01258 6.74222 H 7 0.28519 0.00000 0.71416 0.00066 0.71481 H 8 0.29848 0.00000 0.70103 0.00049 0.70152 H 9 0.31307 0.00000 0.68630 0.00063 0.68693 C 10 -0.74222 1.99999 4.72965 0.01258 6.74222 H 11 0.28519 0.00000 0.71416 0.00066 0.71481 H 12 0.31307 0.00000 0.68630 0.00063 0.68693 H 13 0.29848 0.00000 0.70103 0.00049 0.70152 ==================================================================== * Total * 1.00000 35.99980 29.91519 0.08501 66.00000 Natural Population --------------------------------------------------------- Core 35.99980 ( 99.9995% of 36) Valence 29.91519 ( 99.7173% of 30) Natural Minimal Basis 65.91499 ( 99.8712% of 66) Natural Rydberg Basis 0.08501 ( 0.1288% of 66) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.98)2p( 2.79)3p( 0.01)3d( 0.01) C 2 [core]2s( 1.14)2p( 3.30)3p( 0.01)3d( 0.01) Br 3 [core]4s( 1.91)4p( 4.76)4d( 0.01) H 4 1s( 0.69) H 5 1s( 0.69) C 6 [core]2s( 1.12)2p( 3.61)3p( 0.01) H 7 1s( 0.71) H 8 1s( 0.70) H 9 1s( 0.69) C 10 [core]2s( 1.12)2p( 3.61)3p( 0.01) H 11 1s( 0.71) H 12 1s( 0.69) H 13 1s( 0.70) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 65.14072 0.85928 18 12 0 3 1 1 2 2 1.89 65.52148 0.47852 18 13 0 2 0 1 3 2 1.72 65.19428 0.80572 18 12 0 3 0 1 4 2 1.89 65.52148 0.47852 18 13 0 2 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 35.99980 ( 99.999% of 36) Valence Lewis 29.52167 ( 98.406% of 30) ================== ============================= Total Lewis 65.52148 ( 99.275% of 66) ----------------------------------------------------- Valence non-Lewis 0.43198 ( 0.655% of 66) Rydberg non-Lewis 0.04654 ( 0.071% of 66) ================== ============================= Total non-Lewis 0.47852 ( 0.725% of 66) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99999) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1)Br 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 2)Br 3 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99989) CR ( 3)Br 3 s(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 4)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99998) CR ( 5)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 6)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99999) CR ( 7)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 8)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 9)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99999) CR (10)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (2.00000) CR (11)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (2.00000) CR (12)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99999) CR (13)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 16. (1.99999) CR (14)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 17. (1.99999) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99999) CR ( 1) C 10 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99748) LP ( 1)Br 3 s( 91.21%)p 0.10( 8.79%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.9550 0.0040 0.0002 -0.0001 0.0000 0.0000 0.0000 0.2964 0.0050 0.0000 0.0000 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0033 0.0000 0.0009 20. (1.98505) LP ( 2)Br 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0161 0.0000 0.0000 0.0000 0.0258 0.0000 -0.0058 0.0000 0.0000 0.0000 0.0000 21. (1.98756) BD ( 1) C 1- C 2 ( 50.97%) 0.7139* C 1 s( 31.27%)p 2.19( 68.65%)d 0.00( 0.08%) 0.0000 0.5592 -0.0002 0.0003 0.1361 0.0205 0.8170 0.0058 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0246 -0.0143 ( 49.03%) 0.7002* C 2 s( 31.17%)p 2.20( 68.71%)d 0.00( 0.12%) 0.0000 0.5580 -0.0175 -0.0020 0.0538 0.0132 -0.8268 -0.0185 0.0000 0.0000 0.0099 0.0000 0.0000 -0.0269 -0.0194 22. (1.89471) BD ( 1) C 1-Br 3 ( 23.00%) 0.4796* C 1 s( 1.39%)p70.88( 98.42%)d 0.14( 0.19%) 0.0000 -0.0957 -0.0686 -0.0053 0.9829 -0.0847 -0.0967 0.0403 0.0000 0.0000 0.0324 0.0000 0.0000 -0.0211 0.0207 ( 77.00%) 0.8775*Br 3 s( 1.95%)p50.14( 97.80%)d 0.13( 0.25%) 0.0000 0.0000 0.0000 0.1394 -0.0074 -0.0025 0.0006 0.0001 0.0000 0.0000 -0.4431 -0.0137 0.0000 0.0000 0.8840 -0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0348 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0240 0.0000 0.0266 23. (1.98730) BD ( 1) C 1- C 6 ( 53.22%) 0.7295* C 1 s( 33.85%)p 1.95( 66.10%)d 0.00( 0.05%) 0.0000 0.5818 -0.0033 -0.0003 0.0171 0.0008 -0.4009 -0.0119 0.7070 0.0027 -0.0002 -0.0004 -0.0144 -0.0065 0.0164 ( 46.78%) 0.6840* C 6 s( 27.76%)p 2.60( 72.15%)d 0.00( 0.09%) 0.0000 0.5266 -0.0168 0.0025 -0.0876 -0.0068 0.4353 0.0125 -0.7239 -0.0141 -0.0016 0.0021 -0.0224 -0.0052 0.0178 24. (1.98730) BD ( 1) C 1- C 10 ( 53.22%) 0.7295* C 1 s( 33.85%)p 1.95( 66.10%)d 0.00( 0.05%) 0.0000 0.5818 -0.0033 -0.0003 0.0171 0.0008 -0.4009 -0.0119 -0.7070 -0.0027 -0.0002 0.0004 0.0144 -0.0065 0.0164 ( 46.78%) 0.6840* C 10 s( 27.76%)p 2.60( 72.15%)d 0.00( 0.09%) 0.0000 0.5266 -0.0168 0.0025 -0.0876 -0.0068 0.4353 0.0125 0.7239 0.0141 -0.0016 -0.0021 0.0224 -0.0052 0.0178 25. (1.94134) BD ( 1) C 2-Br 3 ( 41.04%) 0.6406* C 2 s( 8.97%)p10.13( 90.84%)d 0.02( 0.19%) 0.0000 -0.2971 -0.0379 0.0003 0.9425 -0.0305 -0.1381 -0.0128 0.0000 0.0000 -0.0025 0.0000 0.0000 -0.0341 0.0267 ( 58.96%) 0.7679*Br 3 s( 6.86%)p13.50( 92.65%)d 0.07( 0.49%) 0.0000 0.0000 0.0000 0.2606 -0.0262 0.0002 0.0003 0.0001 0.0000 0.0000 -0.8414 -0.0337 0.0000 0.0000 -0.4661 -0.0081 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0583 0.0000 0.0383 26. (1.98711) BD ( 1) C 2- H 4 ( 65.52%) 0.8094* C 2 s( 29.95%)p 2.34( 69.96%)d 0.00( 0.09%) 0.0000 0.5472 -0.0002 0.0008 0.2286 0.0107 0.3835 0.0243 0.7065 -0.0205 0.0039 0.0093 0.0181 -0.0048 0.0210 ( 34.48%) 0.5872* H 4 s(100.00%) 1.0000 0.0028 27. (1.98711) BD ( 1) C 2- H 5 ( 65.52%) 0.8094* C 2 s( 29.95%)p 2.34( 69.96%)d 0.00( 0.09%) 0.0000 0.5472 -0.0002 0.0008 0.2286 0.0107 0.3835 0.0243 -0.7065 0.0205 0.0039 -0.0093 -0.0181 -0.0048 0.0210 ( 34.48%) 0.5872* H 5 s(100.00%) 1.0000 0.0028 28. (1.98391) BD ( 1) C 6- H 7 ( 64.14%) 0.8009* C 6 s( 25.33%)p 2.94( 74.59%)d 0.00( 0.08%) 0.0000 0.5033 0.0028 -0.0006 -0.1975 0.0012 0.4893 -0.0254 0.6832 0.0087 -0.0082 -0.0064 0.0227 -0.0102 0.0092 ( 35.86%) 0.5988* H 7 s(100.00%) 1.0000 0.0004 29. (1.97327) BD ( 1) C 6- H 8 ( 64.64%) 0.8040* C 6 s( 24.62%)p 3.06( 75.30%)d 0.00( 0.08%) 0.0000 0.4962 0.0027 -0.0007 -0.5024 0.0043 -0.7071 0.0048 -0.0043 0.0236 0.0224 0.0056 0.0039 -0.0082 -0.0135 ( 35.36%) 0.5946* H 8 s(100.00%) 1.0000 0.0006 30. (1.92618) BD ( 1) C 6- H 9 ( 64.61%) 0.8038* C 6 s( 22.28%)p 3.48( 77.63%)d 0.00( 0.09%) 0.0000 0.4719 0.0073 -0.0008 0.8364 -0.0068 -0.2634 -0.0086 0.0826 0.0211 -0.0111 -0.0049 -0.0010 0.0239 -0.0148 ( 35.39%) 0.5949* H 9 s(100.00%) 1.0000 0.0011 31. (1.98391) BD ( 1) C 10- H 11 ( 64.14%) 0.8009* C 10 s( 25.33%)p 2.94( 74.59%)d 0.00( 0.08%) 0.0000 0.5033 0.0028 -0.0006 -0.1975 0.0012 0.4893 -0.0254 -0.6832 -0.0087 -0.0082 0.0064 -0.0227 -0.0102 0.0092 ( 35.86%) 0.5988* H 11 s(100.00%) 1.0000 0.0004 32. (1.92618) BD ( 1) C 10- H 12 ( 64.61%) 0.8038* C 10 s( 22.28%)p 3.48( 77.63%)d 0.00( 0.09%) 0.0000 0.4719 0.0073 -0.0008 0.8364 -0.0068 -0.2634 -0.0086 -0.0826 -0.0211 -0.0111 0.0049 0.0010 0.0239 -0.0148 ( 35.39%) 0.5949* H 12 s(100.00%) 1.0000 0.0011 33. (1.97327) BD ( 1) C 10- H 13 ( 64.64%) 0.8040* C 10 s( 24.62%)p 3.06( 75.30%)d 0.00( 0.08%) 0.0000 0.4962 0.0027 -0.0007 -0.5024 0.0043 -0.7071 0.0048 0.0043 -0.0236 0.0224 -0.0056 -0.0039 -0.0082 -0.0135 ( 35.36%) 0.5946* H 13 s(100.00%) 1.0000 0.0006 ---------------- non-Lewis ---------------------------------------------------- 34. (0.01802) BD*( 1) C 1- C 2 ( 49.03%) 0.7002* C 1 s( 31.27%)p 2.19( 68.65%)d 0.00( 0.08%) 0.0000 -0.5592 0.0002 -0.0003 -0.1361 -0.0205 -0.8170 -0.0058 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0246 0.0143 ( 50.97%) -0.7139* C 2 s( 31.17%)p 2.20( 68.71%)d 0.00( 0.12%) 0.0000 -0.5580 0.0175 0.0020 -0.0538 -0.0132 0.8268 0.0185 0.0000 0.0000 -0.0099 0.0000 0.0000 0.0269 0.0194 35. (0.23917) BD*( 1) C 1-Br 3 ( 77.00%) 0.8775* C 1 s( 1.39%)p70.88( 98.42%)d 0.14( 0.19%) 0.0000 0.0957 0.0686 0.0053 -0.9829 0.0847 0.0967 -0.0403 0.0000 0.0000 -0.0324 0.0000 0.0000 0.0211 -0.0207 ( 23.00%) -0.4796*Br 3 s( 1.95%)p50.14( 97.80%)d 0.13( 0.25%) 0.0000 0.0000 0.0000 -0.1394 0.0074 0.0025 -0.0006 -0.0001 0.0000 0.0000 0.4431 0.0137 0.0000 0.0000 -0.8840 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0348 0.0000 0.0000 0.0000 0.0000 0.0000 0.0240 0.0000 -0.0266 36. (0.01600) BD*( 1) C 1- C 6 ( 46.78%) 0.6840* C 1 s( 33.85%)p 1.95( 66.10%)d 0.00( 0.05%) 0.0000 0.5818 -0.0033 -0.0003 0.0171 0.0008 -0.4009 -0.0119 0.7070 0.0027 -0.0002 -0.0004 -0.0144 -0.0065 0.0164 ( 53.22%) -0.7295* C 6 s( 27.76%)p 2.60( 72.15%)d 0.00( 0.09%) 0.0000 0.5266 -0.0168 0.0025 -0.0876 -0.0068 0.4353 0.0125 -0.7239 -0.0141 -0.0016 0.0021 -0.0224 -0.0052 0.0178 37. (0.01600) BD*( 1) C 1- C 10 ( 46.78%) 0.6840* C 1 s( 33.85%)p 1.95( 66.10%)d 0.00( 0.05%) 0.0000 0.5818 -0.0033 -0.0003 0.0171 0.0008 -0.4009 -0.0119 -0.7070 -0.0027 -0.0002 0.0004 0.0144 -0.0065 0.0164 ( 53.22%) -0.7295* C 10 s( 27.76%)p 2.60( 72.15%)d 0.00( 0.09%) 0.0000 0.5266 -0.0168 0.0025 -0.0876 -0.0068 0.4353 0.0125 0.7239 0.0141 -0.0016 -0.0021 0.0224 -0.0052 0.0178 38. (0.08818) BD*( 1) C 2-Br 3 ( 58.96%) 0.7679* C 2 s( 8.97%)p10.13( 90.84%)d 0.02( 0.19%) 0.0000 0.2971 0.0379 -0.0003 -0.9425 0.0305 0.1381 0.0128 0.0000 0.0000 0.0025 0.0000 0.0000 0.0341 -0.0267 ( 41.04%) -0.6406*Br 3 s( 6.86%)p13.50( 92.65%)d 0.07( 0.49%) 0.0000 0.0000 0.0000 -0.2606 0.0262 -0.0002 -0.0003 -0.0001 0.0000 0.0000 0.8414 0.0337 0.0000 0.0000 0.4661 0.0081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0583 0.0000 -0.0383 39. (0.01073) BD*( 1) C 2- H 4 ( 34.48%) 0.5872* C 2 s( 29.95%)p 2.34( 69.96%)d 0.00( 0.09%) 0.0000 -0.5472 0.0002 -0.0008 -0.2286 -0.0107 -0.3835 -0.0243 -0.7065 0.0205 -0.0039 -0.0093 -0.0181 0.0048 -0.0210 ( 65.52%) -0.8094* H 4 s(100.00%) -1.0000 -0.0028 40. (0.01073) BD*( 1) C 2- H 5 ( 34.48%) 0.5872* C 2 s( 29.95%)p 2.34( 69.96%)d 0.00( 0.09%) 0.0000 -0.5472 0.0002 -0.0008 -0.2286 -0.0107 -0.3835 -0.0243 0.7065 -0.0205 -0.0039 0.0093 0.0181 0.0048 -0.0210 ( 65.52%) -0.8094* H 5 s(100.00%) -1.0000 -0.0028 41. (0.00426) BD*( 1) C 6- H 7 ( 35.86%) 0.5988* C 6 s( 25.33%)p 2.94( 74.59%)d 0.00( 0.08%) 0.0000 -0.5033 -0.0028 0.0006 0.1975 -0.0012 -0.4893 0.0254 -0.6832 -0.0087 0.0082 0.0064 -0.0227 0.0102 -0.0092 ( 64.14%) -0.8009* H 7 s(100.00%) -1.0000 -0.0004 42. (0.00515) BD*( 1) C 6- H 8 ( 35.36%) 0.5946* C 6 s( 24.62%)p 3.06( 75.30%)d 0.00( 0.08%) 0.0000 -0.4962 -0.0027 0.0007 0.5024 -0.0043 0.7071 -0.0048 0.0043 -0.0236 -0.0224 -0.0056 -0.0039 0.0082 0.0135 ( 64.64%) -0.8040* H 8 s(100.00%) -1.0000 -0.0006 43. (0.00716) BD*( 1) C 6- H 9 ( 35.39%) 0.5949* C 6 s( 22.28%)p 3.48( 77.63%)d 0.00( 0.09%) 0.0000 -0.4719 -0.0073 0.0008 -0.8364 0.0068 0.2634 0.0086 -0.0826 -0.0211 0.0111 0.0049 0.0010 -0.0239 0.0148 ( 64.61%) -0.8038* H 9 s(100.00%) -1.0000 -0.0011 44. (0.00426) BD*( 1) C 10- H 11 ( 35.86%) 0.5988* C 10 s( 25.33%)p 2.94( 74.59%)d 0.00( 0.08%) 0.0000 -0.5033 -0.0028 0.0006 0.1975 -0.0012 -0.4893 0.0254 0.6832 0.0087 0.0082 -0.0064 0.0227 0.0102 -0.0092 ( 64.14%) -0.8009* H 11 s(100.00%) -1.0000 -0.0004 45. (0.00716) BD*( 1) C 10- H 12 ( 35.39%) 0.5949* C 10 s( 22.28%)p 3.48( 77.63%)d 0.00( 0.09%) 0.0000 -0.4719 -0.0073 0.0008 -0.8364 0.0068 0.2634 0.0086 0.0826 0.0211 0.0111 -0.0049 -0.0010 -0.0239 0.0148 ( 64.61%) -0.8038* H 12 s(100.00%) -1.0000 -0.0011 46. (0.00515) BD*( 1) C 10- H 13 ( 35.36%) 0.5946* C 10 s( 24.62%)p 3.06( 75.30%)d 0.00( 0.08%) 0.0000 -0.4962 -0.0027 0.0007 0.5024 -0.0043 0.7071 -0.0048 -0.0043 0.0236 -0.0224 0.0056 0.0039 0.0082 0.0135 ( 64.64%) -0.8040* H 13 s(100.00%) -1.0000 -0.0006 47. (0.00721) RY ( 1) C 1 s( 22.96%)p 3.01( 69.05%)d 0.35( 7.99%) 0.0000 -0.0163 0.4784 0.0220 0.1181 0.8046 -0.0246 -0.1691 0.0000 0.0000 -0.1644 0.0000 0.0000 0.1779 -0.1457 48. (0.00435) RY ( 2) C 1 s( 0.00%)p 1.00( 97.69%)d 0.02( 2.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 0.9884 0.0000 0.0977 0.1166 0.0000 0.0000 49. (0.00286) RY ( 3) C 1 s( 3.04%)p31.70( 96.53%)d 0.14( 0.43%) 0.0000 0.0115 0.1738 -0.0105 -0.0200 0.1179 -0.0132 0.9751 0.0000 0.0000 0.0521 0.0000 0.0000 0.0174 0.0357 50. (0.00109) RY ( 4) C 1 s( 8.03%)p 0.23( 1.88%)d11.22( 90.09%) 0.0000 -0.0054 0.2732 -0.0750 -0.0081 0.0743 0.0054 -0.1147 0.0000 0.0000 0.9036 0.0000 0.0000 -0.1096 0.2690 51. (0.00071) RY ( 5) C 1 s( 2.80%)p 0.47( 1.32%)d34.26( 95.88%) 0.0000 0.0010 0.1645 -0.0303 0.0011 -0.1106 -0.0273 0.0146 0.0000 0.0000 0.1514 0.0000 0.0000 -0.4778 -0.8412 52. (0.00059) RY ( 6) C 1 s( 0.00%)p 1.00( 0.31%)d99.99( 99.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0058 -0.0554 0.0000 0.9450 -0.3222 0.0000 0.0000 53. (0.00043) RY ( 7) C 1 s( 0.00%)p 1.00( 2.04%)d47.91( 97.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0198 -0.1416 0.0000 0.3121 0.9392 0.0000 0.0000 54. (0.00023) RY ( 8) C 1 s( 67.63%)p 0.22( 15.00%)d 0.26( 17.37%) 0.0000 -0.0010 0.6622 -0.4876 0.0158 -0.3812 0.0077 -0.0660 0.0000 0.0000 -0.3063 0.0000 0.0000 -0.1612 0.2322 55. (0.00001) RY ( 9) C 1 s( 34.80%)p 0.48( 16.82%)d 1.39( 48.38%) 56. (0.00000) RY (10) C 1 s( 60.38%)p 0.00( 0.10%)d 0.65( 39.52%) 57. (0.00427) RY ( 1) C 2 s( 0.00%)p 1.00( 94.84%)d 0.05( 5.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0315 0.9734 0.0000 0.1218 -0.1917 0.0000 0.0000 58. (0.00289) RY ( 2) C 2 s( 8.12%)p 7.14( 57.97%)d 4.18( 33.91%) 0.0000 -0.0059 0.2849 -0.0005 0.0246 0.6648 0.0064 -0.3703 0.0000 0.0000 -0.5777 0.0000 0.0000 -0.0588 -0.0441 59. (0.00063) RY ( 3) C 2 s( 0.00%)p 1.00( 0.22%)d99.99( 99.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0230 -0.0414 0.0000 0.9261 0.3743 0.0000 0.0000 60. (0.00042) RY ( 4) C 2 s( 14.46%)p 4.97( 71.89%)d 0.94( 13.65%) 0.0000 0.0302 0.3429 -0.1615 0.0017 -0.6365 0.0256 -0.5596 0.0000 0.0000 -0.1673 0.0000 0.0000 -0.1439 -0.2964 61. (0.00015) RY ( 5) C 2 s( 45.45%)p 0.17( 7.76%)d 1.03( 46.80%) 0.0000 -0.0126 0.6611 -0.1314 0.0488 0.2588 -0.0095 0.0901 0.0000 0.0000 0.5713 0.0000 0.0000 0.2071 -0.3142 62. (0.00009) RY ( 6) C 2 s( 15.89%)p 3.35( 53.24%)d 1.94( 30.87%) 63. (0.00003) RY ( 7) C 2 s( 8.51%)p 0.39( 3.28%)d10.37( 88.21%) 64. (0.00002) RY ( 8) C 2 s( 0.00%)p 1.00( 5.02%)d18.93( 94.98%) 65. (0.00000) RY ( 9) C 2 s( 27.29%)p 0.18( 4.97%)d 2.48( 67.74%) 66. (0.00000) RY (10) C 2 s( 80.25%)p 0.02( 1.32%)d 0.23( 18.42%) 67. (0.00227) RY ( 1)Br 3 s( 15.81%)p 2.02( 31.91%)d 3.31( 52.28%) 0.0000 0.0000 0.0000 0.0136 0.3973 -0.0038 0.0042 0.0026 0.0000 0.0000 -0.0572 0.3843 0.0000 0.0000 0.0153 -0.4098 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5904 0.0000 0.0000 0.0000 0.0000 0.0000 0.3624 0.0000 -0.2070 68. (0.00106) RY ( 2)Br 3 s( 0.00%)p 1.00( 41.47%)d 1.41( 58.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0093 0.6439 0.0000 0.0000 0.0000 0.7650 0.0000 0.0047 0.0000 0.0000 0.0000 0.0000 69. (0.00053) RY ( 3)Br 3 s( 6.92%)p 6.51( 45.08%)d 6.93( 47.99%) 0.0000 0.0000 0.0000 0.0147 0.2620 0.0182 0.0057 0.0031 0.0000 0.0000 -0.0622 0.2487 0.0000 0.0000 -0.0156 0.6204 0.0000 0.0000 0.0000 0.0000 0.0000 0.3322 0.0000 0.0000 0.0000 0.0000 0.0000 0.5823 0.0000 -0.1746 70. (0.00021) RY ( 4)Br 3 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0047 -0.0318 0.0000 0.0000 0.0000 0.0207 0.0000 0.9993 0.0000 0.0000 0.0000 0.0000 71. (0.00015) RY ( 5)Br 3 s( 31.30%)p 0.67( 21.02%)d 1.52( 47.68%) 0.0000 0.0000 0.0000 -0.0051 0.5551 -0.0252 0.0638 -0.0099 0.0000 0.0000 0.0065 0.4370 0.0000 0.0000 -0.0164 -0.1376 0.0000 0.0000 0.0000 0.0000 0.0000 0.4290 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5406 0.0000 -0.0224 72. (0.00004) RY ( 6)Br 3 s( 7.72%)p 0.60( 4.63%)d11.36( 87.65%) 73. (0.00002) RY ( 7)Br 3 s( 73.12%)p 0.35( 25.48%)d 0.02( 1.40%) 74. (0.00001) RY ( 8)Br 3 s( 62.50%)p 0.41( 25.44%)d 0.19( 12.06%) 75. (0.00001) RY ( 9)Br 3 s( 0.00%)p 1.00( 58.49%)d 0.71( 41.51%) 76. (0.00000) RY (10)Br 3 s( 5.20%)p 8.88( 46.17%)d 9.35( 48.63%) 77. (0.00000) RY (11)Br 3 s( 98.02%)p 0.01( 0.63%)d 0.01( 1.35%) 78. (0.00000) RY (12)Br 3 s( 99.38%)p 0.00( 0.40%)d 0.00( 0.22%) 79. (0.00078) RY ( 1) H 4 s(100.00%) -0.0028 1.0000 80. (0.00078) RY ( 1) H 5 s(100.00%) -0.0028 1.0000 81. (0.00390) RY ( 1) C 6 s( 0.81%)p99.99( 96.29%)d 3.60( 2.90%) 0.0000 0.0022 0.0893 0.0091 -0.0024 0.0801 -0.0206 -0.8649 -0.0188 -0.4557 -0.0385 0.0091 0.0846 0.0391 0.1370 82. (0.00100) RY ( 2) C 6 s( 1.08%)p83.54( 90.47%)d 7.80( 8.45%) 0.0000 0.0039 0.1028 0.0155 0.0134 0.9490 0.0072 0.0609 -0.0037 0.0135 0.1636 -0.1269 -0.0575 -0.1894 -0.0488 83. (0.00042) RY ( 3) C 6 s( 38.28%)p 1.48( 56.61%)d 0.13( 5.11%) 0.0000 -0.0134 0.6104 0.1003 -0.0116 -0.0471 0.0204 -0.3176 -0.0225 0.6797 -0.0104 0.0822 -0.2026 0.0526 -0.0197 84. (0.00015) RY ( 4) C 6 s( 31.36%)p 0.93( 29.17%)d 1.26( 39.47%) 0.0000 0.0100 0.5102 0.2307 0.0156 -0.2199 -0.0091 0.2300 0.0195 -0.4355 0.2495 -0.0689 -0.2998 -0.4550 0.1755 85. (0.00006) RY ( 5) C 6 s( 10.95%)p 1.29( 14.13%)d 6.84( 74.92%) 86. (0.00001) RY ( 6) C 6 s( 16.80%)p 0.04( 0.70%)d 4.91( 82.51%) 87. (0.00001) RY ( 7) C 6 s( 1.88%)p 1.96( 3.68%)d50.18( 94.44%) 88. (0.00000) RY ( 8) C 6 s( 19.07%)p 0.23( 4.46%)d 4.01( 76.47%) 89. (0.00000) RY ( 9) C 6 s( 68.25%)p 0.04( 2.97%)d 0.42( 28.78%) 90. (0.00000) RY (10) C 6 s( 11.52%)p 0.16( 1.86%)d 7.52( 86.62%) 91. (0.00066) RY ( 1) H 7 s(100.00%) -0.0004 1.0000 92. (0.00049) RY ( 1) H 8 s(100.00%) -0.0006 1.0000 93. (0.00064) RY ( 1) H 9 s(100.00%) -0.0011 1.0000 94. (0.00390) RY ( 1) C 10 s( 0.81%)p99.99( 96.29%)d 3.60( 2.90%) 0.0000 0.0022 0.0893 0.0091 -0.0024 0.0801 -0.0206 -0.8649 0.0188 0.4557 -0.0385 -0.0091 -0.0846 0.0391 0.1370 95. (0.00100) RY ( 2) C 10 s( 1.08%)p83.54( 90.47%)d 7.80( 8.45%) 0.0000 0.0039 0.1028 0.0155 0.0134 0.9490 0.0072 0.0609 0.0037 -0.0135 0.1636 0.1269 0.0575 -0.1894 -0.0488 96. (0.00042) RY ( 3) C 10 s( 38.28%)p 1.48( 56.61%)d 0.13( 5.11%) 0.0000 -0.0134 0.6104 0.1003 -0.0116 -0.0471 0.0204 -0.3176 0.0225 -0.6797 -0.0104 -0.0822 0.2026 0.0526 -0.0197 97. (0.00015) RY ( 4) C 10 s( 31.36%)p 0.93( 29.17%)d 1.26( 39.47%) 0.0000 0.0100 0.5102 0.2307 0.0156 -0.2199 -0.0091 0.2300 -0.0195 0.4355 0.2495 0.0689 0.2998 -0.4550 0.1755 98. (0.00006) RY ( 5) C 10 s( 10.95%)p 1.29( 14.13%)d 6.84( 74.92%) 99. (0.00001) RY ( 6) C 10 s( 16.80%)p 0.04( 0.70%)d 4.91( 82.51%) 100. (0.00001) RY ( 7) C 10 s( 1.88%)p 1.96( 3.68%)d50.18( 94.44%) 101. (0.00000) RY ( 8) C 10 s( 19.07%)p 0.23( 4.46%)d 4.01( 76.47%) 102. (0.00000) RY ( 9) C 10 s( 68.25%)p 0.04( 2.97%)d 0.42( 28.78%) 103. (0.00000) RY (10) C 10 s( 11.52%)p 0.16( 1.86%)d 7.52( 86.62%) 104. (0.00066) RY ( 1) H 11 s(100.00%) -0.0004 1.0000 105. (0.00064) RY ( 1) H 12 s(100.00%) -0.0011 1.0000 106. (0.00049) RY ( 1) H 13 s(100.00%) -0.0006 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 20. LP ( 2)Br 3 -- -- 178.1 346.9 -- -- -- -- 21. BD ( 1) C 1- C 2 90.0 86.6 90.0 81.3 5.3 90.0 272.0 5.3 22. BD ( 1) C 1-Br 3 90.0 146.2 90.0 172.6 26.3 90.0 300.1 26.1 23. BD ( 1) C 1- C 6 30.3 276.6 29.3 272.6 2.2 148.6 100.8 2.4 24. BD ( 1) C 1- C 10 149.7 276.6 150.7 272.6 2.2 31.4 100.8 2.4 25. BD ( 1) C 2-Br 3 90.0 185.3 90.0 173.6 11.7 90.0 27.1 21.8 29. BD ( 1) C 6- H 8 90.5 235.8 90.7 234.8 1.0 -- -- -- 33. BD ( 1) C 10- H 13 89.5 235.8 89.3 234.8 1.0 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 19. LP ( 1)Br 3 35. BD*( 1) C 1-Br 3 1.30 0.64 0.026 19. LP ( 1)Br 3 47. RY ( 1) C 1 0.58 1.62 0.027 20. LP ( 2)Br 3 39. BD*( 1) C 2- H 4 1.35 0.77 0.029 20. LP ( 2)Br 3 40. BD*( 1) C 2- H 5 1.35 0.77 0.029 21. BD ( 1) C 1- C 2 42. BD*( 1) C 6- H 8 0.89 1.11 0.028 21. BD ( 1) C 1- C 2 46. BD*( 1) C 10- H 13 0.89 1.11 0.028 21. BD ( 1) C 1- C 2 67. RY ( 1)Br 3 0.84 1.17 0.028 21. BD ( 1) C 1- C 2 81. RY ( 1) C 6 1.32 1.40 0.038 21. BD ( 1) C 1- C 2 94. RY ( 1) C 10 1.32 1.40 0.038 22. BD ( 1) C 1-Br 3 35. BD*( 1) C 1-Br 3 0.95 0.26 0.014 22. BD ( 1) C 1-Br 3 38. BD*( 1) C 2-Br 3 22.92 0.35 0.080 22. BD ( 1) C 1-Br 3 39. BD*( 1) C 2- H 4 0.78 0.82 0.023 22. BD ( 1) C 1-Br 3 40. BD*( 1) C 2- H 5 0.78 0.82 0.023 22. BD ( 1) C 1-Br 3 43. BD*( 1) C 6- H 9 2.24 0.80 0.038 22. BD ( 1) C 1-Br 3 45. BD*( 1) C 10- H 12 2.24 0.80 0.038 22. BD ( 1) C 1-Br 3 58. RY ( 2) C 2 2.59 1.36 0.053 22. BD ( 1) C 1-Br 3 69. RY ( 3)Br 3 0.68 0.92 0.022 22. BD ( 1) C 1-Br 3 82. RY ( 2) C 6 0.50 1.17 0.022 22. BD ( 1) C 1-Br 3 95. RY ( 2) C 10 0.50 1.17 0.022 23. BD ( 1) C 1- C 6 37. BD*( 1) C 1- C 10 0.57 1.00 0.021 23. BD ( 1) C 1- C 6 40. BD*( 1) C 2- H 5 1.19 1.06 0.032 23. BD ( 1) C 1- C 6 44. BD*( 1) C 10- H 11 1.00 1.07 0.029 23. BD ( 1) C 1- C 6 57. RY ( 1) C 2 1.16 1.47 0.037 23. BD ( 1) C 1- C 6 94. RY ( 1) C 10 1.05 1.36 0.034 24. BD ( 1) C 1- C 10 36. BD*( 1) C 1- C 6 0.57 1.00 0.021 24. BD ( 1) C 1- C 10 39. BD*( 1) C 2- H 4 1.19 1.06 0.032 24. BD ( 1) C 1- C 10 41. BD*( 1) C 6- H 7 1.00 1.07 0.029 24. BD ( 1) C 1- C 10 57. RY ( 1) C 2 1.16 1.47 0.037 24. BD ( 1) C 1- C 10 81. RY ( 1) C 6 1.05 1.36 0.034 25. BD ( 1) C 2-Br 3 35. BD*( 1) C 1-Br 3 13.82 0.38 0.065 25. BD ( 1) C 2-Br 3 49. RY ( 3) C 1 0.60 1.27 0.025 25. BD ( 1) C 2-Br 3 50. RY ( 4) C 1 0.56 2.30 0.032 26. BD ( 1) C 2- H 4 37. BD*( 1) C 1- C 10 2.97 0.93 0.047 26. BD ( 1) C 2- H 4 48. RY ( 2) C 1 0.81 1.45 0.031 26. BD ( 1) C 2- H 4 49. RY ( 3) C 1 0.57 1.33 0.025 27. BD ( 1) C 2- H 5 36. BD*( 1) C 1- C 6 2.97 0.93 0.047 27. BD ( 1) C 2- H 5 48. RY ( 2) C 1 0.81 1.45 0.031 27. BD ( 1) C 2- H 5 49. RY ( 3) C 1 0.57 1.33 0.025 28. BD ( 1) C 6- H 7 35. BD*( 1) C 1-Br 3 0.54 0.38 0.013 28. BD ( 1) C 6- H 7 37. BD*( 1) C 1- C 10 3.67 0.87 0.051 28. BD ( 1) C 6- H 7 49. RY ( 3) C 1 0.55 1.27 0.023 29. BD ( 1) C 6- H 8 34. BD*( 1) C 1- C 2 3.54 0.85 0.049 29. BD ( 1) C 6- H 8 35. BD*( 1) C 1-Br 3 2.60 0.37 0.028 29. BD ( 1) C 6- H 8 48. RY ( 2) C 1 0.58 1.39 0.025 30. BD ( 1) C 6- H 9 35. BD*( 1) C 1-Br 3 14.49 0.37 0.065 31. BD ( 1) C 10- H 11 35. BD*( 1) C 1-Br 3 0.54 0.38 0.013 31. BD ( 1) C 10- H 11 36. BD*( 1) C 1- C 6 3.67 0.87 0.051 31. BD ( 1) C 10- H 11 49. RY ( 3) C 1 0.55 1.27 0.023 32. BD ( 1) C 10- H 12 35. BD*( 1) C 1-Br 3 14.49 0.37 0.065 33. BD ( 1) C 10- H 13 34. BD*( 1) C 1- C 2 3.54 0.85 0.049 33. BD ( 1) C 10- H 13 35. BD*( 1) C 1-Br 3 2.60 0.37 0.028 33. BD ( 1) C 10- H 13 48. RY ( 2) C 1 0.58 1.39 0.025 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C4H8Br) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.50430 2. CR ( 1) C 2 1.99999 -10.46604 3. CR ( 1)Br 3 2.00000 -50.82741 4. CR ( 2)Br 3 2.00000 -475.23428 5. CR ( 3)Br 3 1.99989 -27.95543 6. CR ( 4)Br 3 2.00000 -23.87570 7. CR ( 5)Br 3 1.99998 -39.51455 8. CR ( 6)Br 3 2.00000 -23.86501 9. CR ( 7)Br 3 1.99999 -39.50975 10. CR ( 8)Br 3 2.00000 -23.86125 11. CR ( 9)Br 3 1.99999 -39.50805 12. CR (10)Br 3 1.99999 -2.88103 13. CR (11)Br 3 2.00000 -2.87760 14. CR (12)Br 3 2.00000 -2.86784 15. CR (13)Br 3 1.99999 -2.88111 16. CR (14)Br 3 1.99999 -2.87000 17. CR ( 1) C 6 1.99999 -10.38849 18. CR ( 1) C 10 1.99999 -10.38849 19. LP ( 1)Br 3 1.99748 -0.92697 35(g),47(v) 20. LP ( 2)Br 3 1.98505 -0.49768 39(v),40(v) 21. BD ( 1) C 1- C 2 1.98756 -0.83761 81(v),94(v),42(v),46(v) 67(v) 22. BD ( 1) C 1-Br 3 1.89471 -0.55362 38(g),58(v),43(v),45(v) 35(g),39(v),40(v),69(g) 82(v),95(v) 23. BD ( 1) C 1- C 6 1.98730 -0.79200 40(v),57(v),94(v),44(v) 37(g) 24. BD ( 1) C 1- C 10 1.98730 -0.79200 39(v),57(v),81(v),41(v) 36(g) 25. BD ( 1) C 2-Br 3 1.94134 -0.67125 35(g),49(v),50(v) 26. BD ( 1) C 2- H 4 1.98711 -0.72719 37(v),48(v),49(v) 27. BD ( 1) C 2- H 5 1.98711 -0.72719 36(v),48(v),49(v) 28. BD ( 1) C 6- H 7 1.98391 -0.66862 37(v),49(v),35(v) 29. BD ( 1) C 6- H 8 1.97327 -0.66413 34(v),35(v),48(v) 30. BD ( 1) C 6- H 9 1.92618 -0.66126 35(v) 31. BD ( 1) C 10- H 11 1.98391 -0.66862 36(v),49(v),35(v) 32. BD ( 1) C 10- H 12 1.92618 -0.66126 35(v) 33. BD ( 1) C 10- H 13 1.97327 -0.66413 34(v),35(v),48(v) ------ non-Lewis ---------------------------------- 34. BD*( 1) C 1- C 2 0.01802 0.19023 35. BD*( 1) C 1-Br 3 0.23917 -0.29122 36. BD*( 1) C 1- C 6 0.01600 0.20349 37. BD*( 1) C 1- C 10 0.01600 0.20349 38. BD*( 1) C 2-Br 3 0.08818 -0.20489 39. BD*( 1) C 2- H 4 0.01073 0.26996 40. BD*( 1) C 2- H 5 0.01073 0.26996 41. BD*( 1) C 6- H 7 0.00426 0.27609 42. BD*( 1) C 6- H 8 0.00515 0.27552 43. BD*( 1) C 6- H 9 0.00716 0.24347 44. BD*( 1) C 10- H 11 0.00426 0.27609 45. BD*( 1) C 10- H 12 0.00716 0.24347 46. BD*( 1) C 10- H 13 0.00515 0.27552 47. RY ( 1) C 1 0.00721 0.69288 48. RY ( 2) C 1 0.00435 0.72499 49. RY ( 3) C 1 0.00286 0.60101 50. RY ( 4) C 1 0.00109 1.63313 51. RY ( 5) C 1 0.00071 2.03379 52. RY ( 6) C 1 0.00059 1.72506 53. RY ( 7) C 1 0.00043 1.96338 54. RY ( 8) C 1 0.00023 1.94101 55. RY ( 9) C 1 0.00001 1.77060 56. RY (10) C 1 0.00000 3.09743 57. RY ( 1) C 2 0.00427 0.67309 58. RY ( 2) C 2 0.00289 0.80193 59. RY ( 3) C 2 0.00063 1.75644 60. RY ( 4) C 2 0.00042 0.66021 61. RY ( 5) C 2 0.00015 1.35889 62. RY ( 6) C 2 0.00009 0.86610 63. RY ( 7) C 2 0.00003 1.83353 64. RY ( 8) C 2 0.00002 1.67547 65. RY ( 9) C 2 0.00000 1.89697 66. RY (10) C 2 0.00000 3.54468 67. RY ( 1)Br 3 0.00227 0.33506 68. RY ( 2)Br 3 0.00106 0.32710 69. RY ( 3)Br 3 0.00053 0.36725 70. RY ( 4)Br 3 0.00021 0.38458 71. RY ( 5)Br 3 0.00015 1.26060 72. RY ( 6)Br 3 0.00004 0.64414 73. RY ( 7)Br 3 0.00002 3.64226 74. RY ( 8)Br 3 0.00001 1.46988 75. RY ( 9)Br 3 0.00001 0.47175 76. RY (10)Br 3 0.00000 0.92678 77. RY (11)Br 3 0.00000 33.83927 78. RY (12)Br 3 0.00000 43.36705 79. RY ( 1) H 4 0.00078 0.41049 80. RY ( 1) H 5 0.00078 0.41049 81. RY ( 1) C 6 0.00390 0.56627 82. RY ( 2) C 6 0.00100 0.61263 83. RY ( 3) C 6 0.00042 0.76385 84. RY ( 4) C 6 0.00015 1.36264 85. RY ( 5) C 6 0.00006 1.75028 86. RY ( 6) C 6 0.00001 2.08293 87. RY ( 7) C 6 0.00001 1.76246 88. RY ( 8) C 6 0.00000 1.76322 89. RY ( 9) C 6 0.00000 2.96203 90. RY (10) C 6 0.00000 2.00767 91. RY ( 1) H 7 0.00066 0.48787 92. RY ( 1) H 8 0.00049 0.48627 93. RY ( 1) H 9 0.00064 0.49108 94. RY ( 1) C 10 0.00390 0.56627 95. RY ( 2) C 10 0.00100 0.61263 96. RY ( 3) C 10 0.00042 0.76385 97. RY ( 4) C 10 0.00015 1.36264 98. RY ( 5) C 10 0.00006 1.75028 99. RY ( 6) C 10 0.00001 2.08293 100. RY ( 7) C 10 0.00001 1.76246 101. RY ( 8) C 10 0.00000 1.76322 102. RY ( 9) C 10 0.00000 2.96203 103. RY (10) C 10 0.00000 2.00767 104. RY ( 1) H 11 0.00066 0.48787 105. RY ( 1) H 12 0.00064 0.49108 106. RY ( 1) H 13 0.00049 0.48627 ------------------------------- Total Lewis 65.52148 ( 99.2750%) Valence non-Lewis 0.43198 ( 0.6545%) Rydberg non-Lewis 0.04654 ( 0.0705%) ------------------------------- Total unit 1 66.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE LONE 3 2 END BOND S 1 2 S 1 3 S 1 6 S 1 10 S 2 3 S 2 4 S 2 5 S 6 7 S 6 8 S 6 9 S 10 11 S 10 12 S 10 13 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 2009306 words of 99953977 available 27 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 27 bonding pattern(s); 2 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Reference 1: rho*=0.80572, f(w)=0.93752 converged after 86 iterations Reference 2: rho*=0.47852, f(w)=0.92774 converged after 33 iterations Multi-ref( 2): D(W)=0.04498, F(W)=0.05084 converged after 222 iterations 1 reference structure has low weight (<35.0% of 58.0%); discarded fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 2 1.00000 0.47852 0.02991 0.92774 0.93976 0.93976 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 1 0 0 1 0 0 0 1 0 0 0 2. C 1 0 1 1 1 0 0 0 0 0 0 0 0 3. Br 1 1 2 0 0 0 0 0 0 0 0 0 0 4. H 0 1 0 0 0 0 0 0 0 0 0 0 0 5. H 0 1 0 0 0 0 0 0 0 0 0 0 0 6. C 1 0 0 0 0 0 1 1 1 0 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 0 8. H 0 0 0 0 0 1 0 0 0 0 0 0 0 9. H 0 0 0 0 0 1 0 0 0 0 0 0 0 10. C 1 0 0 0 0 0 0 0 0 0 1 1 1 11. H 0 0 0 0 0 0 0 0 0 1 0 0 0 12. H 0 0 0 0 0 0 0 0 0 1 0 0 0 13. H 0 0 0 0 0 0 0 0 0 1 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 78.02 2 (2) 7.37 C 1- C 2, ( C 1-Br 3), ( C 2-Br 3), Br 3 3 3.71 ( C 1-Br 3), C 1- C 6, ( C 6- H 9), Br 3 4 3.71 ( C 1-Br 3), C 1- C 10, ( C 10- H 12), Br 3 5 0.86 ( C 1-Br 3), C 1- C 6, ( C 6- H 8), Br 3 6 0.86 ( C 1-Br 3), C 1- C 10, ( C 10- H 13), Br 3 7 0.59 C 1- C 6, ( C 1- C 10), ( C 6- H 7), C 10 8 0.59 ( C 1- C 6), C 1- C 10, ( C 10- H 11), C 6 9 0.46 ( C 1- C 2), C 1- C 6, ( C 6- H 8), C 2 10 0.46 ( C 1- C 2), C 1- C 10, ( C 10- H 13), C 2 11 0.42 C 1- C 2, ( C 1- C 10), ( C 2- H 4), C 10 12 0.42 C 1- C 2, ( C 1- C 6), ( C 2- H 5), C 6 13 0.37 ( C 1-Br 3), C 1- C 6, ( C 6- H 9), H 9 14 0.37 ( C 1-Br 3), C 1- C 10, ( C 10- H 12), H 12 15 0.33 C 2-Br 3, ( C 2- H 4), (Br 3), H 4 16 0.33 C 2-Br 3, ( C 2- H 5), (Br 3), H 5 17 0.28 C 1- C 2, ( C 1- C 6), ( C 2- H 5), H 5 18 0.28 C 1- C 2, ( C 1- C 10), ( C 2- H 4), H 4 19 0.28 ( C 1- C 6), C 1- C 10, ( C 10- H 11), H 11 20 0.28 C 1- C 6, ( C 1- C 10), ( C 6- H 7), H 7 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 1.0786 0.8276 0.0000 0.0000 1.0469 0.0000 0.0000 0.0000 c --- 0.9755 0.3807 0.0000 0.0000 0.9224 0.0000 0.0000 0.0000 i --- 0.1031 0.4469 0.0000 0.0000 0.1245 0.0000 0.0000 0.0000 2. C t 1.0786 0.0092 0.9330 0.9896 0.9896 0.0000 0.0000 0.0000 0.0000 c 0.9755 --- 0.7603 0.6825 0.6825 0.0000 0.0000 0.0000 0.0000 i 0.1031 --- 0.1727 0.3071 0.3071 0.0000 0.0000 0.0000 0.0000 3. Br t 0.8276 0.9330 2.1583 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.3807 0.7603 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.4469 0.1727 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 0.9896 0.0000 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.6825 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.3071 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.9896 0.0000 0.0000 0.0062 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.6825 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.3071 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 6. C t 1.0469 0.0000 0.0000 0.0000 0.0000 0.0102 0.9913 0.9868 0.9592 c 0.9224 0.0000 0.0000 0.0000 0.0000 --- 0.7109 0.6978 0.6789 i 0.1245 0.0000 0.0000 0.0000 0.0000 --- 0.2803 0.2890 0.2803 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9913 0.0028 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7109 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2803 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9868 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.6978 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2890 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9592 0.0000 0.0000 0.0037 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.6789 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2803 0.0000 0.0000 --- 10. C t 1.0469 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9224 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1245 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 ---- ------ ------ ------ ------ 1. C t 1.0469 0.0000 0.0000 0.0000 c 0.9224 0.0000 0.0000 0.0000 i 0.1245 0.0000 0.0000 0.0000 2. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 3. Br t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 10. C t 0.0102 0.9913 0.9592 0.9868 c --- 0.7109 0.6789 0.6978 i --- 0.2803 0.2803 0.2890 11. H t 0.9913 0.0028 0.0000 0.0000 c 0.7109 --- 0.0000 0.0000 i 0.2803 --- 0.0000 0.0000 12. H t 0.9592 0.0000 0.0037 0.0000 c 0.6789 0.0000 --- 0.0000 i 0.2803 0.0000 --- 0.0000 13. H t 0.9868 0.0000 0.0000 0.0000 c 0.6978 0.0000 0.0000 --- i 0.2890 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 4.0000 3.2010 0.7990 2. C 3.9908 3.1007 0.8901 3. Br 1.7606 1.1410 0.6196 4. H 0.9896 0.6825 0.3071 5. H 0.9896 0.6825 0.3071 6. C 3.9842 3.0101 0.9741 7. H 0.9913 0.7109 0.2803 8. H 0.9868 0.6978 0.2890 9. H 0.9592 0.6789 0.2803 10. C 3.9842 3.0101 0.9741 11. H 0.9913 0.7109 0.2803 12. H 0.9592 0.6789 0.2803 13. H 0.9868 0.6978 0.2890 $NRTSTR STR ! Wgt = 78.02% LONE 3 2 END BOND S 1 2 S 1 3 S 1 6 S 1 10 S 2 3 S 2 4 S 2 5 S 6 7 S 6 8 S 6 9 S 10 11 S 10 12 S 10 13 END END $END Maximum scratch memory used by NBO was 2463461 words (18.79 MB) Maximum scratch memory used by G09NBO was 65502 words (0.50 MB) Read Unf file /scratch/webmo-13362/298977/Gau-4659.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C4H8Br(+1) bromonium cation NAtoms= 13 NBasis= 106 NBsUse= 106 ICharg= 1 Multip= 1 NE= 66 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 13 LenBuf= 4000 N= 13 0 0 0 0 Recovered energy= -2728.65470800 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C4H8Br1(1+)\BESSELMAN\29-Sep-2 018\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectiv ity\\C4H8Br(+1) bromonium cation\\1,1\C\C,1,1.466976161\Br,1,2.3035159 46,2,59.59956353\H,2,1.087581933,1,118.2671525,3,106.2041913,0\H,2,1.0 87581933,1,118.2671525,3,-106.2041913,0\C,1,1.488174133,2,119.7597208, 3,-95.73826356,0\H,6,1.091675808,1,113.3949678,2,20.87604704,0\H,6,1.0 93273052,1,112.0030726,2,146.6398916,0\H,6,1.103568051,1,106.0501735,2 ,-97.3782746,0\C,1,1.488174133,2,119.7597208,3,95.73826356,0\H,10,1.09 1675808,1,113.3949678,2,-20.87604704,0\H,10,1.103568051,1,106.0501735, 2,97.3782746,0\H,10,1.093273052,1,112.0030726,2,-146.6398916,0\\Versio n=EM64L-G09RevD.01\State=1-A'\HF=-2728.654708\RMSD=5.155e-09\Dipole=-1 .5625241,0.,-0.5254943\Quadrupole=1.3692916,-1.8817353,0.5124437,0.,2. 2691797,0.\PG=CS [SG(C2Br1),X(C2H8)]\\@ WHEN HAVING A MEETING OF THE MINDS, MAKE SURE YOU HAVE THE EQUIPMENT FOR IT. Job cpu time: 0 days 0 hours 0 minutes 10.9 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Sep 29 07:14:02 2018.